X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40044.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40044.pdb;h=ee6559f46986a04edac9d09a7051ba3768684bad;hp=5a5b43e6440a9dd4010e2bc2e222bfe00d103561;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@044.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@044.pdb index 5a5b43e..ee6559f 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@044.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@044.pdb @@ -1,44 +1,42 @@ -REMARK GM 44 e 5680474 m 23998 ENERGY -1.85197E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 -SHEET 1 B1 2 GLY 11 SER 13 0 -SHEET 2 B1 2 ARG 16 PRO 18 -1 N PRO 18 O GLY 11 +REMARK GM 44 e 5218425 m 22860 ENERGY -2.13450E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.354 0.491 0.423 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.047 -5.731 -0.050 0.000 -ATOM 5 CA TYR 3 1.510 -4.080 -2.819 0.000 -ATOM 6 CB TYR 3 0.578 -1.784 -2.648 0.000 -ATOM 7 CA ILE 4 4.097 -3.164 -5.448 0.000 -ATOM 8 CB ILE 4 4.317 -1.513 -6.067 0.000 -ATOM 9 CA GLN 5 6.579 -5.682 -4.058 0.000 -ATOM 10 CB GLN 5 7.520 -4.321 -2.548 0.000 -ATOM 11 CA TRP 6 3.822 -8.263 -3.633 0.000 -ATOM 12 CB TRP 6 4.699 -10.705 -3.392 0.000 -ATOM 13 CA LEU 7 2.397 -7.483 -7.068 0.000 -ATOM 14 CB LEU 7 0.958 -6.303 -6.523 0.000 -ATOM 15 CA LYS 8 5.873 -7.481 -8.604 0.000 -ATOM 16 CB LYS 8 6.708 -5.082 -8.564 0.000 -ATOM 17 CA ASP 9 6.634 -10.936 -7.215 0.000 -ATOM 18 CB ASP 9 7.740 -10.794 -5.920 0.000 -ATOM 19 CA GLY 10 3.477 -12.468 -8.673 0.000 -ATOM 20 CA GLY 11 2.971 -14.557 -11.807 0.000 -ATOM 21 CA PRO 12 5.457 -14.891 -14.662 0.000 -ATOM 22 CB PRO 12 4.596 -15.376 -15.574 0.000 -ATOM 23 CA SER 13 5.707 -11.636 -16.607 0.000 -ATOM 24 CB SER 13 5.969 -11.722 -17.724 0.000 -ATOM 25 CA SER 14 1.925 -11.578 -16.972 0.000 -ATOM 26 CB SER 14 1.402 -12.596 -16.861 0.000 -ATOM 27 CA GLY 15 1.546 -10.409 -13.376 0.000 -ATOM 28 CA ARG 16 5.174 -10.094 -12.289 0.000 -ATOM 29 CB ARG 16 3.490 -7.805 -11.266 0.000 -ATOM 30 CA PRO 17 7.702 -12.823 -11.513 0.000 -ATOM 31 CB PRO 17 8.344 -11.808 -10.906 0.000 -ATOM 32 CA PRO 18 6.710 -15.807 -9.380 0.000 -ATOM 33 CB PRO 18 6.507 -16.356 -10.591 0.000 -ATOM 34 CA PRO 19 9.143 -17.016 -6.723 0.000 -ATOM 35 CB PRO 19 8.628 -16.071 -5.916 0.000 -ATOM 36 CA SER 20 9.759 -20.319 -8.498 0.000 -ATOM 37 CB SER 20 8.844 -20.770 -9.028 0.000 +ATOM 2 CB ASN 1 4.379 0.214 1.567 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.315 -4.665 1.173 0.000 +ATOM 5 CA TYR 3 1.532 -4.118 -2.836 0.000 +ATOM 6 CB TYR 3 -0.382 -3.082 -4.032 0.000 +ATOM 7 CA ILE 4 2.646 -7.666 -3.621 0.000 +ATOM 8 CB ILE 4 4.132 -7.932 -2.686 0.000 +ATOM 9 CA GLN 5 0.683 -9.088 -0.695 0.000 +ATOM 10 CB GLN 5 2.133 -9.555 0.947 0.000 +ATOM 11 CA TRP 6 -2.300 -6.879 -1.511 0.000 +ATOM 12 CB TRP 6 -3.376 -4.508 -1.599 0.000 +ATOM 13 CA LEU 7 -2.218 -7.884 -5.175 0.000 +ATOM 14 CB LEU 7 -2.482 -6.460 -6.464 0.000 +ATOM 15 CA LYS 8 -1.580 -11.519 -4.268 0.000 +ATOM 16 CB LYS 8 -1.076 -11.765 -1.789 0.000 +ATOM 17 CA ASP 9 -4.768 -11.693 -2.208 0.000 +ATOM 18 CB ASP 9 -6.159 -11.956 -1.251 0.000 +ATOM 19 CA GLY 10 -7.007 -11.806 -5.276 0.000 +ATOM 20 CA GLY 11 -8.717 -14.825 -6.826 0.000 +ATOM 21 CA PRO 12 -7.876 -18.463 -6.123 0.000 +ATOM 22 CB PRO 12 -8.564 -18.982 -7.156 0.000 +ATOM 23 CA SER 13 -4.531 -19.405 -7.661 0.000 +ATOM 24 CB SER 13 -4.413 -20.495 -8.007 0.000 +ATOM 25 CA SER 14 -5.715 -18.079 -11.019 0.000 +ATOM 26 CB SER 14 -6.858 -17.985 -11.108 0.000 +ATOM 27 CA GLY 15 -5.168 -14.503 -9.854 0.000 +ATOM 28 CA ARG 16 -3.787 -14.964 -6.344 0.000 +ATOM 29 CB ARG 16 -1.375 -14.162 -7.975 0.000 +ATOM 30 CA PRO 17 -5.570 -16.183 -3.218 0.000 +ATOM 31 CB PRO 17 -4.495 -15.610 -2.648 0.000 +ATOM 32 CA PRO 18 -9.034 -14.955 -2.254 0.000 +ATOM 33 CB PRO 18 -9.565 -15.952 -2.984 0.000 +ATOM 34 CA PRO 19 -8.645 -16.116 1.344 0.000 +ATOM 35 CB PRO 19 -7.329 -15.903 1.162 0.000 +ATOM 36 CA SER 20 -8.844 -12.590 2.748 0.000 +ATOM 37 CB SER 20 -7.896 -11.940 2.750 0.000 TER CONECT 1 3 2 CONECT 3 5 4